<?xml version='1.0' encoding='utf-8'?> <oai_dc:dc xmlns:dc="http://purl.org/dc/elements/1.1/" xmlns:oai_dc="http://www.openarchives.org/OAI/2.0/oai_dc/" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xsi:schemaLocation="http://www.openarchives.org/OAI/2.0/oai_dc/ http://www.openarchives.org/OAI/2.0/oai_dc.xsd"> <dc:creator>Bischoff, Thomas</dc:creator> <dc:creator>Wiktor, Julia</dc:creator> <dc:creator>Chen, Wei</dc:creator> <dc:creator>Pasquarello, Alfredo</dc:creator> <dc:date>2020-01-07</dc:date> <dc:description>Nonempirical hybrid functionals are investigated for band-gap predictions of inorganic metal-halide perovskites belonging to the class CsBX3 , with B = Ge, Sn, Pb and X = Cl, Br, I. We consider both global and range-separated hybrid functionals and determine the parameters through two different schemes. The first scheme is based on the static screening response of the material and thus yields dielectric-dependent hybrid functionals. The second scheme defines the hybrid functionals through the enforcement of Koopmans’ condition for localized defect states. We also carry out quasiparticle self-consistent GW calculations with vertex corrections to establish state-of-the-art references. For the investigated class of materials, dielectric-dependent functionals and those fulfilling Koopmans’ condition yield band gaps of comparable accuracy (∼0.2 eV), but the former only require calculations for the primitive unit cell and are less subject to the specifics of the material.</dc:description> <dc:identifier>https://archive.materialscloud.org/record/2020.0003/v1</dc:identifier> <dc:identifier>doi:10.24435/materialscloud:2020.0003/v1</dc:identifier> <dc:identifier>mcid:2020.0003/v1</dc:identifier> <dc:identifier>oai:materialscloud.org:294</dc:identifier> <dc:language>en</dc:language> <dc:publisher>Materials Cloud</dc:publisher> <dc:rights>info:eu-repo/semantics/openAccess</dc:rights> <dc:rights>Creative Commons Attribution 4.0 International https://creativecommons.org/licenses/by/4.0/legalcode</dc:rights> <dc:subject>EPFL</dc:subject> <dc:subject>SNSF</dc:subject> <dc:subject>band gaps</dc:subject> <dc:subject>nonempirical hybrid functionals</dc:subject> <dc:subject>perovskites</dc:subject> <dc:title>Nonempirical hybrid functionals for band gaps of inorganic metal-halide perovskites</dc:title> <dc:type>Dataset</dc:type> </oai_dc:dc>